3-amino-N,N-dimethylpropane-1-sulfonamide hydrochloride

• ChemBase ID: 51182
• Molecular Formular: C5H15ClN2O2S
• Molecular Mass: 202.7028
• Monoisotopic Mass: 202.05427641
• SMILES: S(=O)(=O)(N(C)C)CCCN.Cl
• Canonical SMILES: NCCCS(=O)(=O)N(C)C.Cl
• InChI: InChI=1S/C5H14N2O2S.ClH/c1-7(2)10(8,9)5-3-4-6;/h3-6H2,1-2H3;1H
• InChIKey: NBSOLHYHKCWMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-dimethylpropane-1-sulfonamide hydrochloride
• IUPAC Traditional name: 3-amino-N,N-dimethylpropane-1-sulfonamide hydrochloride
• Synonyms: (N,N,Dimethyl)-(3-aminopropyl)sulfonamide hydrochloride

Database IDs

• MDL Number: MFCD16090034
• PubChem SID: 162055945
• PubChem CID: 49757600

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6812177
• LogD (pH = 7.4): -3.956436
• Log P: -1.6727322
• Molar Refractivity: 40.7993 cm^3
• Polarizability: 16.818632 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%